Mrv0541 12111316112D 87 89 0 0 0 0 999 V2000 5.4936 -1.9361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8262 -1.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -2.7206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1587 -1.9361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4137 -2.7206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7236 -3.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 -6.3895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -5.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 -6.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9383 -4.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -5.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9383 -3.9145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 -3.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6527 -3.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3508 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9383 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6527 -2.6770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3672 -2.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 -2.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 -2.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 -2.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 -1.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 -3.0895 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9657 -1.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -3.0895 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3157 -2.2645 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -2.2645 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 -1.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 -3.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 -4.2131 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7537 -4.2131 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9287 -4.2131 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 -5.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 -1.6811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8914 -2.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6138 -0.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8914 -3.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4342 -1.0136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3203 -2.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6059 -3.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3203 -3.0580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0347 -1.8206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 -7.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 -7.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 -8.4520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 -8.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -8.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -9.6895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 -8.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 -8.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 -8.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 -8.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 -8.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 -8.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 -8.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8251 -8.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5434 -8.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2541 -8.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9723 -8.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6830 -8.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4012 -8.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1117 -8.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8301 -8.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5406 -8.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2590 -8.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9695 -8.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6877 -8.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3995 -8.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0898 -8.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8148 -8.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8361 -7.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1325 -7.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1538 -6.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8787 -5.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6248 -4.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3285 -5.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0533 -4.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7570 -5.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7357 -6.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4392 -6.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4179 -7.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6929 -7.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6716 -8.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 30 1 1 0 0 0 5 4 1 0 0 0 0 5 31 1 6 0 0 0 11 8 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 10 12 1 0 0 0 0 14 12 1 0 0 0 0 11 10 1 0 0 0 0 14 13 2 0 0 0 0 14 19 1 0 0 0 0 19 17 1 0 0 0 0 17 15 1 0 0 0 0 15 21 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 6 0 0 0 21 28 1 0 0 0 0 28 22 1 0 0 0 0 22 29 1 0 0 0 0 29 23 1 0 0 0 0 28 24 2 0 0 0 0 28 25 1 0 0 0 0 29 26 2 0 0 0 0 29 27 1 0 0 0 0 30 23 1 0 0 0 0 31 34 1 0 0 0 0 34 32 1 0 0 0 0 34 33 1 0 0 0 0 34 35 2 0 0 0 0 37 36 1 0 0 0 0 38 36 1 0 0 0 0 39 37 2 0 0 0 0 40 37 1 0 0 0 0 41 38 2 0 0 0 0 42 39 1 0 0 0 0 41 39 1 0 0 0 0 43 40 2 0 0 0 0 44 42 2 0 0 0 0 45 42 1 0 0 0 0 44 43 1 0 0 0 0 7 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 50 48 1 0 0 0 0 50 51 2 0 0 0 0 49 52 2 0 0 0 0 53 52 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 M CHG 4 25 -1 27 -1 32 -1 33 -1 M END > CHEBI:76483 > (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA(4-) > A 2,3-trans-enoyl CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA; major species at pH 7.3. > 3 > 2trans,23cis,26cis,29cis,32cis,35cis-octatriacontahexaenoyl-CoA(4-); (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-coenzyme A(4-); (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,23Z,26Z,29Z,32Z,35Z)-octatriaconta-2,23,26,29,32,35-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate} > C59H94N7O17P3S > 1298.40100 > 1297.56617 > -4 > CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 > InChI=1S/C59H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,38-39,46-48,52-54,58,69-70H,4,7,10,13,16,19-37,40-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,39-38+/t48-,52-,53-,54+,58-/m1/s1 > YGURXRLJAPLDGC-IQFANKKTSA-J $$$$